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CHEMBLOCK-ZINC00970321

 MMsINC code: MMs00509791
Type: Neutral
Formula: C15H19F3N6O
SMILES:   FC(F)(F)Oc1ccc(Nc2nc(nc(n2)NC)NC(C)(C)C)cc1
InChI:   InChI=1/C15H19F3N6O/c1-14(2,3)24-13-22-11(19-4)21-12(23-13)20-9-5-7-10(8-6-9)25-15(16,17)18/h5-8H,1-4H3,(H3,19,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.79984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.352 g/mol  logS: -5.63962  SlogP: 4.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453798  Sterimol/B1: 2.46121  Sterimol/B2: 4.47826  Sterimol/B3: 4.72979
  Sterimol/B4: 5.70407  Sterimol/L: 17.6944 
 
 Surface and Volume Properties
  Accessible surface: 571.747  Positive charged surface: 348.4  Negative charged surface: 223.347  Volume: 309.25
  Hydrophobic surface: 300.556  Hydrophilic surface: 271.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.